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CHEMBLOCK-ZINC01064411

 MMsINC code: MMs00512358
Type: Neutral
Formula: C22H26N2O2S
SMILES:   s1c2CC(CCc2c(C(=O)N2CCCC2)c1NC(=O)c1cc(ccc1)C)C
InChI:   InChI=1/C22H26N2O2S/c1-14-6-5-7-16(12-14)20(25)23-21-19(22(26)24-10-3-4-11-24)17-9-8-15(2)13-18(17)27-21/h5-7,12,15H,3-4,8-11,13H2,1-2H3,(H,23,25)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=84.0513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.528 g/mol  logS: -5.99035  SlogP: 4.66956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567854  Sterimol/B1: 2.89697  Sterimol/B2: 3.55431  Sterimol/B3: 4.66438
  Sterimol/B4: 9.45873  Sterimol/L: 17.7836 
 
 Surface and Volume Properties
  Accessible surface: 653.538  Positive charged surface: 432.343  Negative charged surface: 221.194  Volume: 373.875
  Hydrophobic surface: 576.532  Hydrophilic surface: 77.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.